Crystallography Open Database

Information card for entry 4115624

Preview

Coordinates	4115624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 F3 I N2 O4 Pt S
Calculated formula	C15 H24 F3 I N2 O4 Pt S
SMILES	[Pt]12(I)[N](CC3=CC(=CC(=[C]23C)C[N]1(C)C)OC)(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Carenium-Calkyl Bond Making and Breaking: Key Process in the Platinum-Mediated Caryl-Calkyl Bond Formation. Analogies to Organic Electrophilic Aromatic Substitution
Authors of publication	Martin Albrecht; Anthony L. Spek; Gerard van Koten
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7233 - 7246
a	10.9657 ± 0.0012 Å
b	15.9029 ± 0.0014 Å
c	11.9313 ± 0.0011 Å
α	90°
β	93.304 ± 0.008°
γ	90°
Cell volume	2077.2 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178927 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115624.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115624.cif
69226	2012-12-04	cif/ Adding structures of 4115624 via cif-deposit CGI script.	4115624.cif